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COCONUT Compound

terpinen-4-ol acetate

CNP0592205.0 · C32H46O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameterpinen-4-ol acetate
IUPAC Name[4,6,6-trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]-2-bicyclo[3.1.1]hept-4-enyl] acetate
COCONUT IDCNP0592205.0
InChIKeyBRGJFCICCOEPPB-UHFFFAOYSA-N
InChIInChI=1S/C32H46O2/c1-16-22-11-20(29(22,5)6)12-24(16)32(15-21-13-25(18(32)3)30(21,7)8)27-17(2)23-14-26(31(23,9)10)28(27)34-19(4)33/h20-21,24,26-28H,11-15H2,1-10H3
SMILESCC(=O)OC1C2CC(=C(C)C1C1(C3CC4CC(=C3C)C4(C)C)CC3CC(=C1C)C3(C)C)C2(C)C

Properties

Molecular FormulaC32H46O2
Molecular Weight462.72
Exact Mass462.34978
Log P (ALogP)8.05
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.31
NP-likeness1.84

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMonocyclic monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (15)

  1. 10.1002/(sici)1099-1026(199603)11:2<107::aid-ffj552>3.0.co;2-0
  2. 10.1002/FFJ.2730060307
  3. 10.1007/BF00576231
  4. 10.1016/0305-1978(85)90081-X
  5. 10.1016/0305-1978(92)90070-T
  6. 10.1021/JF00035A029
  7. 10.1055/S-2006-959580
  8. 10.1080/10412905.1990.9697824
  9. 10.1080/10412905.1993.9698179
  10. 10.1080/10412905.1993.9698189
  11. 10.1080/10412905.1993.9698192
  12. 10.1080/10412905.1994.9699348
  13. 10.1080/10412905.1995.9698516
  14. 10.3109/13880209109082876
  15. 10.5897/JMPR10.078

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.